[6-azanyl-2-[2,2,2-tris(fluoranyl)ethylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-azanyl-2-[2,2,2-tris(fluoranyl)ethylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-amino-2-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-amino-2-(2,2,2-trifluoroethylthio)-4-pyrimidinyl] ester IUPAC Name: [6-amino-2-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-amino-2-(2,2,2-trifluoroethylthio)pyrimidin-4-yl] ester Formula: C13H12F3N3O3S2 MolecularWeight: 379.37789

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC(F)(F)F

InChI

InChI=1S/C13H12F3N3O3S2/c1-8-2-4-9(5-3-8)24(20,21)22-11-6-10(17)18-12(19-11)23-7-13(14,15)16/h2-6H,7H2,1H3,(H2,17,18,19)